(1S,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one

C21H27NO — CID 5491697

IUPAC(1S,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one
SMILESO=C1CC[C@H]2[C@H]3Cc4ccccc4[C@@]2(CCN3CC2CCC2)C1
InChIInChI=1S/C21H27NO/c23-17-8-9-19-20-12-16-6-1-2-7-18(16)21(19,13-17)10-11-22(20)14-15-4-3-5-15/h1-2,6-7,15,19-20H,3-5,8-14H2/t19-,20+,21+/m0/s1
InChIKeyUBNIVUXBZRXUHP-PWRODBHTSA-N
MW309.45 g/mol
LogP3.72
Rot. Bonds2

About (1S,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one

(1S,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one (PubChem CID 5491697) has the molecular formula C21H27NO and a molecular weight of 309.45 g/mol. Its IUPAC name is (1S,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one.

Molecular Properties

Compound Name(1S,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one
PubChem CID5491697
Molecular FormulaC21H27NO
Molecular Weight309.45 g/mol
Exact Mass309.21
IUPAC Name(1S,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one
SMILESO=C1CC[C@H]2[C@H]3Cc4ccccc4[C@@]2(CCN3CC2CCC2)C1
InChIInChI=1S/C21H27NO/c23-17-8-9-19-20-12-16-6-1-2-7-18(16)21(19,13-17)10-11-22(20)14-15-4-3-5-15/h1-2,6-7,15,19-20H,3-5,8-14H2/t19-,20+,21+/m0/s1
InChIKeyUBNIVUXBZRXUHP-PWRODBHTSA-N
XLogP3.72
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one?
The IUPAC name of (1S,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one (CID 5491697) is (1S,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one.
What is the SMILES notation for (1S,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one?
The canonical SMILES for (1S,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one is O=C1CC[C@H]2[C@H]3Cc4ccccc4[C@@]2(CCN3CC2CCC2)C1.
What is the InChIKey of (1S,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one?
The InChIKey is UBNIVUXBZRXUHP-PWRODBHTSA-N. The full InChI is InChI=1S/C21H27NO/c23-17-8-9-19-20-12-16-6-1-2-7-18(16)21(19,13-17)10-11-22(20)14-15-4-3-5-15/h1-2,6-7,15,19-20H,3-5,8-14H2/t19-,20+,21+/m0/s1.
What are the key properties of (1S,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one?
(1S,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one has a molecular weight of 309.45 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10R)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one is sourced from PubChem (CID 5491697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).